nb_kernel204_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,224 行 · 第 1/5 页
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mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 movaps [rsp + nb204_dxH2H1], xmm3 movaps [rsp + nb204_dyH2H1], xmm4 movaps [rsp + nb204_dzH2H1], xmm5 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 movaps [rsp + nb204_dxMH1], xmm6 movaps [rsp + nb204_dyMH1], xmm7 movaps [rsp + nb204_dzMH1], xmm8 mulps xmm6, xmm6 mulps xmm7, xmm7 mulps xmm8, xmm8 addps xmm0, xmm1 addps xmm0, xmm2 addps xmm3, xmm4 addps xmm3, xmm5 addps xmm6, xmm7 addps xmm6, xmm8 ;# start doing invsqrt for jH1 atoms rsqrtps xmm1, xmm0 rsqrtps xmm4, xmm3 rsqrtps xmm7, xmm6 movaps xmm2, xmm1 movaps xmm5, xmm4 movaps xmm8, xmm7 mulps xmm1, xmm1 ;# lu*lu mulps xmm4, xmm4 ;# lu*lu mulps xmm7, xmm7 ;# lu*lu movaps xmm9, [rsp + nb204_three] movaps xmm10, xmm9 movaps xmm11, xmm9 mulps xmm1, xmm0 ;# rsq*lu*lu mulps xmm4, xmm3 ;# rsq*lu*lu mulps xmm7, xmm6 ;# rsq*lu*lu subps xmm9, xmm1 subps xmm10, xmm4 subps xmm11, xmm7 ;# 3-rsq*lu*lu mulps xmm9, xmm2 mulps xmm10, xmm5 mulps xmm11, xmm8 ;# lu*(3-rsq*lu*lu) movaps xmm4, [rsp + nb204_half] mulps xmm9, xmm4 ;# rinvH1H1 mulps xmm10, xmm4 ;# rinvH2H1 mulps xmm11, xmm4 ;# rinvMH1 ;# H1 interactions ;# rsq in xmm0,xmm3,xmm6 ;# rinv in xmm9, xmm10, xmm11 movaps xmm1, xmm9 ;# copy of rinv movaps xmm4, xmm10 movaps xmm7, xmm11 movaps xmm2, [rsp + nb204_krf] mulps xmm9, xmm9 ;# rinvsq mulps xmm10, xmm10 mulps xmm11, xmm11 mulps xmm0, xmm2 ;# k*rsq mulps xmm3, xmm2 mulps xmm6, xmm2 movaps xmm2, xmm0 ;# copy of k*rsq movaps xmm5, xmm3 movaps xmm8, xmm6 addps xmm2, xmm1 ;# rinv+krsq addps xmm5, xmm4 addps xmm8, xmm7 movaps xmm14, [rsp + nb204_crf] subps xmm2, xmm14 ;# rinv+krsq-crf subps xmm5, xmm14 subps xmm8, xmm14 movaps xmm12, [rsp + nb204_qqHH] movaps xmm13, [rsp + nb204_qqMH] mulps xmm2, xmm12 ;# voul=qq*(rinv+ krsq-crf) mulps xmm5, xmm12 ;# voul=qq*(rinv+ krsq-crf) mulps xmm8, xmm13 ;# voul=qq*(rinv+ krsq-crf) addps xmm0, xmm0 ;# 2*krsq addps xmm3, xmm3 addps xmm6, xmm6 subps xmm1, xmm0 ;# rinv-2*krsq subps xmm4, xmm3 subps xmm7, xmm6 mulps xmm1, xmm12 ;# (rinv-2*krsq)*qq mulps xmm4, xmm12 mulps xmm7, xmm13 addps xmm2, [rsp + nb204_vctot] addps xmm5, xmm8 addps xmm2, xmm5 movaps xmm15, xmm2 mulps xmm1, xmm9 ;# fscal mulps xmm4, xmm10 mulps xmm7, xmm11 ;# move j H1 forces to local temp variables movlps xmm9, [rdi + rax*4 + 12] ;# jxH1a jyH1a - - movlps xmm10, [rdi + rcx*4 + 12] ;# jxH1c jyH1c - - movhps xmm9, [rdi + rbx*4 + 12] ;# jxH1a jyH1a jxH1b jyH1b movhps xmm10, [rdi + rdx*4 + 12] ;# jxH1c jyH1c jxH1d jyH1d movss xmm11, [rdi + rax*4 + 20] ;# jzH1a - - - movss xmm12, [rdi + rcx*4 + 20] ;# jzH1c - - - movhps xmm11, [rdi + rbx*4 + 20] ;# jzH1a - jzH1b - movhps xmm12, [rdi + rdx*4 + 20] ;# jzH1c - jzH1d - shufps xmm11, xmm12, 136 ;# 10001000 => jzH1a jzH1b jzH1c jzH1d ;# xmm9: jxH1a jyH1a jxH1b jyH1b ;# xmm10: jxH1c jyH1c jxH1d jyH1d ;# xmm11: jzH1a jzH1b jzH1c jzH1d movaps xmm0, xmm1 movaps xmm2, xmm1 movaps xmm3, xmm4 movaps xmm5, xmm4 movaps xmm6, xmm7 movaps xmm8, xmm7 mulps xmm0, [rsp + nb204_dxH1H1] mulps xmm1, [rsp + nb204_dyH1H1] mulps xmm2, [rsp + nb204_dzH1H1] mulps xmm3, [rsp + nb204_dxH2H1] mulps xmm4, [rsp + nb204_dyH2H1] mulps xmm5, [rsp + nb204_dzH2H1] mulps xmm6, [rsp + nb204_dxMH1] mulps xmm7, [rsp + nb204_dyMH1] mulps xmm8, [rsp + nb204_dzMH1] movaps xmm13, xmm0 movaps xmm14, xmm1 addps xmm11, xmm2 addps xmm0, [rsp + nb204_fixH1] addps xmm1, [rsp + nb204_fiyH1] addps xmm2, [rsp + nb204_fizH1] addps xmm13, xmm3 addps xmm14, xmm4 addps xmm11, xmm5 addps xmm3, [rsp + nb204_fixH2] addps xmm4, [rsp + nb204_fiyH2] addps xmm5, [rsp + nb204_fizH2] addps xmm13, xmm6 addps xmm14, xmm7 addps xmm11, xmm8 addps xmm6, [rsp + nb204_fixM] addps xmm7, [rsp + nb204_fiyM] addps xmm8, [rsp + nb204_fizM] movaps [rsp + nb204_fixH1], xmm0 movaps [rsp + nb204_fiyH1], xmm1 movaps [rsp + nb204_fizH1], xmm2 movaps [rsp + nb204_fixH2], xmm3 movaps [rsp + nb204_fiyH2], xmm4 movaps [rsp + nb204_fizH2], xmm5 movaps [rsp + nb204_fixM], xmm6 movaps [rsp + nb204_fiyM], xmm7 movaps [rsp + nb204_fizM], xmm8 ;# xmm9 = fH1x ;# xmm10 = fH1y ;# xmm11 = fH1z movaps xmm0, xmm13 unpcklps xmm13, xmm14 unpckhps xmm0, xmm14 addps xmm9, xmm13 addps xmm10, xmm0 movhlps xmm12, xmm11 ;# fH1zc fH1zd movlps [rdi + rax*4 + 12], xmm9 movhps [rdi + rbx*4 + 12], xmm9 movlps [rdi + rcx*4 + 12], xmm10 movhps [rdi + rdx*4 + 12], xmm10 movss [rdi + rax*4 + 20], xmm11 movss [rdi + rcx*4 + 20], xmm12 shufps xmm11, xmm11, 1 shufps xmm12, xmm12, 1 movss [rdi + rbx*4 + 20], xmm11 movss [rdi + rdx*4 + 20], xmm12 ;# move j H2 coordinates to local temp variables movlps xmm0, [rsi + rax*4 + 24] ;# jxH2a jyH2a - - movlps xmm1, [rsi + rcx*4 + 24] ;# jxH2c jyH2c - - movhps xmm0, [rsi + rbx*4 + 24] ;# jxH2a jyH2a jxH2b jyH2b movhps xmm1, [rsi + rdx*4 + 24] ;# jxH2c jyH2c jxH2d jyH2d movss xmm2, [rsi + rax*4 + 32] ;# jzH2a - - - movss xmm3, [rsi + rcx*4 + 32] ;# jzH2c - - - movhps xmm2, [rsi + rbx*4 + 32] ;# jzH2a - jzH2b - movhps xmm3, [rsi + rdx*4 + 32] ;# jzH2c - jzH2d - movaps xmm4, xmm0 unpcklps xmm0, xmm1 ;# jxH2a jxH2c jyH2a jyH2c unpckhps xmm4, xmm1 ;# jxH2b jxH2d jyH2b jyH2d movaps xmm1, xmm0 unpcklps xmm0, xmm4 ;# x unpckhps xmm1, xmm4 ;# y shufps xmm2, xmm3, 136 ;# 10001000 => jzH2a jzH2b jzH2c jzH2d ;# xmm0 = H2x ;# xmm1 = H2y ;# xmm2 = H2z movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 movaps xmm6, xmm0 movaps xmm7, xmm1 movaps xmm8, xmm2 subps xmm0, [rsp + nb204_ixH1] subps xmm1, [rsp + nb204_iyH1] subps xmm2, [rsp + nb204_izH1] subps xmm3, [rsp + nb204_ixH2] subps xmm4, [rsp + nb204_iyH2] subps xmm5, [rsp + nb204_izH2] subps xmm6, [rsp + nb204_ixM] subps xmm7, [rsp + nb204_iyM] subps xmm8, [rsp + nb204_izM] movaps [rsp + nb204_dxH1H2], xmm0 movaps [rsp + nb204_dyH1H2], xmm1 movaps [rsp + nb204_dzH1H2], xmm2 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 movaps [rsp + nb204_dxH2H2], xmm3 movaps [rsp + nb204_dyH2H2], xmm4 movaps [rsp + nb204_dzH2H2], xmm5 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 movaps [rsp + nb204_dxMH2], xmm6 movaps [rsp + nb204_dyMH2], xmm7 movaps [rsp + nb204_dzMH2], xmm8 mulps xmm6, xmm6 mulps xmm7, xmm7 mulps xmm8, xmm8 addps xmm0, xmm1 addps xmm0, xmm2 addps xmm3, xmm4 addps xmm3, xmm5 addps xmm6, xmm7 addps xmm6, xmm8 ;# start doing invsqrt for jH2 atoms rsqrtps xmm1, xmm0 rsqrtps xmm4, xmm3 rsqrtps xmm7, xmm6 movaps xmm2, xmm1 movaps xmm5, xmm4 movaps xmm8, xmm7 mulps xmm1, xmm1 ;# lu*lu mulps xmm4, xmm4 ;# lu*lu mulps xmm7, xmm7 ;# lu*lu movaps xmm9, [rsp + nb204_three] movaps xmm10, xmm9 movaps xmm11, xmm9 mulps xmm1, xmm0 ;# rsq*lu*lu mulps xmm4, xmm3 ;# rsq*lu*lu mulps xmm7, xmm6 ;# rsq*lu*lu subps xmm9, xmm1 subps xmm10, xmm4 subps xmm11, xmm7 ;# 3-rsq*lu*lu mulps xmm9, xmm2 mulps xmm10, xmm5 mulps xmm11, xmm8 ;# lu*(3-rsq*lu*lu) movaps xmm4, [rsp + nb204_half] mulps xmm9, xmm4 ;# rinvH1H2 mulps xmm10, xmm4 ;# rinvH2H2 mulps xmm11, xmm4 ;# rinvMH2 ;# H2 interactions ;# rsq in xmm0,xmm3,xmm6 ;# rinv in xmm9, xmm10, xmm11 movaps xmm1, xmm9 ;# copy of rinv movaps xmm4, xmm10 movaps xmm7, xmm11 movaps xmm2, [rsp + nb204_krf] mulps xmm9, xmm9 ;# rinvsq mulps xmm10, xmm10 mulps xmm11, xmm11 mulps xmm0, xmm2 ;# k*rsq mulps xmm3, xmm2 mulps xmm6, xmm2 movaps xmm2, xmm0 ;# copy of k*rsq movaps xmm5, xmm3 movaps xmm8, xmm6 addps xmm2, xmm1 ;# rinv+krsq addps xmm5, xmm4 addps xmm8, xmm7 movaps xmm14, [rsp + nb204_crf] subps xmm2, xmm14 ;# rinv+krsq-crf subps xmm5, xmm14 subps xmm8, xmm14 movaps xmm12, [rsp + nb204_qqHH] movaps xmm13, [rsp + nb204_qqMH] mulps xmm2, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulps xmm5, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulps xmm8, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf) addps xmm0, xmm0 ;# 2*krsq addps xmm3, xmm3 addps xmm6, xmm6 subps xmm1, xmm0 ;# rinv-2*krsq subps xmm4, xmm3 subps xmm7, xmm6 mulps xmm1, xmm12 ;# (rinv-2*krsq)*qq mulps xmm4, xmm12 mulps xmm7, xmm13 addps xmm15, xmm2 addps xmm5, xmm8 addps xmm15, xmm5 mulps xmm1, xmm9 ;# fscal mulps xmm4, xmm10 mulps xmm7, xmm11 ;# move j H2 forces to local temp variables movlps xmm9, [rdi + rax*4 + 24] ;# jxH2a jyH2a - - movlps xmm10, [rdi + rcx*4 + 24] ;# jxH2c jyH2c - - movhps xmm9, [rdi + rbx*4 + 24] ;# jxH2a jyH2a jxH2b jyH2b movhps xmm10, [rdi + rdx*4 + 24] ;# jxH2c jyH2c jxH2d jyH2d movss xmm11, [rdi + rax*4 + 32] ;# jzH2a - - - movss xmm12, [rdi + rcx*4 + 32] ;# jzH2c - - - movhps xmm11, [rdi + rbx*4 + 32] ;# jzH2a - jzH2b - movhps xmm12, [rdi + rdx*4 + 32] ;# jzH2c - jzH2d - shufps xmm11, xmm12, 136 ;# 10001000 => jzH2a jzH2b jzH2c jzH2d ;# xmm9: jxH2a jyH2a jxH2b jyH2b ;# xmm10: jxH2c jyH2c jxH2d jyH2d ;# xmm11: jzH2a jzH2b jzH2c jzH2d movaps xmm0, xmm1 movaps xmm2, xmm1 movaps xmm3, xmm4 movaps xmm5, xmm4 movaps xmm6, xmm7 movaps xmm8, xmm7 mulps xmm0, [rsp + nb204_dxH1H2] mulps xmm1, [rsp + nb204_dyH1H2] mulps xmm2, [rsp + nb204_dzH1H2] mulps xmm3, [rsp + nb204_dxH2H2] mulps xmm4, [rsp + nb204_dyH2H2] mulps xmm5, [rsp + nb204_dzH2H2] mulps xmm6, [rsp + nb204_dxMH2] mulps xmm7, [rsp + nb204_dyMH2] mulps xmm8, [rsp + nb204_dzMH2] movaps xmm13, xmm0 movaps xmm14, xmm1 addps xmm11, xmm2 addps xmm0, [rsp + nb204_fixH1] addps xmm1, [rsp + nb204_fiyH1] addps xmm2, [rsp + nb204_fizH1] addps xmm13, xmm3 addps xmm14, xmm4 addps xmm11, xmm5 addps xmm3, [rsp + nb204_fixH2] addps xmm4, [rsp + nb204_fiyH2] addps xmm5, [rsp + nb204_fizH2] addps xmm13, xmm6 addps xmm14, xmm7 addps xmm11, xmm8 addps xmm6, [rsp + nb204_fixM] addps xmm7, [rsp + nb204_fiyM] addps xmm8, [rsp + nb204_fizM] movaps [rsp + nb204_fixH1], xmm0 movaps [rsp + nb204_fiyH1], xmm1 movaps [rsp + nb204_fizH1], xmm2 movaps [rsp + nb204_fixH2], xmm3 movaps [rsp + nb204_fiyH2], xmm4 movaps [rsp + nb204_fizH2], xmm5 movaps [rsp + nb204_fixM], xmm6 movaps [rsp + nb204_fiyM], xmm7 movaps [rsp + nb204_fizM], xmm8 ;# xmm9 = fH2x ;# xmm10 = fH2y ;# xmm11 = fH2z movaps xmm0, xmm13 unpcklps xmm13, xmm14 unpckhps xmm0, xmm14 addps xmm9, xmm13 addps xmm10, xmm0 movhlps xmm12, xmm11 ;# fH2zc fH2zd movlps [rdi + rax*4 + 24], xmm9 movhps [rdi + rbx*4 + 24], xmm9 movlps [rdi + rcx*4 + 24], xmm10 movhps [rdi + rdx*4 + 24], xmm10 movss [rdi + rax*4 + 32], xmm11 movss [rdi + rcx*4 + 32], xmm12 shufps xmm11, xmm11, 1 shufps xmm12, xmm12, 1 movss [rdi + rbx*4 + 32], xmm11 movss [rdi + rdx*4 + 32], xmm12 ;# move j M coordinates to local temp variables movlps xmm0, [rsi + rax*4 + 36] ;# jxMa jyMa - - movlps xmm1, [rsi + rcx*4 + 36] ;# jxMc jyMc - - movhps xmm0, [rsi + rbx*4 + 36] ;# jxMa jyMa jxMb jyMb movhps xmm1, [rsi + rdx*4 + 36] ;# jxMc jyMc jxMd jyMd movss xmm2, [rsi + rax*4 + 44] ;# jzMa - - - movss xmm3, [rsi + rcx*4 + 44] ;# jzMc - - - movss xmm5, [rsi + rbx*4 + 44] ;# jzMb - - - movss xmm6, [rsi + rdx*4 + 44] ;# jzMd - - - movlhps xmm2, xmm5 ;# jzMa - jzMb - movlhps xmm3, xmm6 ;# jzMc - jzMd - movaps xmm4, xmm0 unpcklps xmm0, xmm1 ;# jxMa jxMc jyMa jyMc unpckhps xmm4, xmm1 ;# jxMb jxMd jyMb jyMd movaps xmm1, xmm0 unpcklps xmm0, xmm4 ;# x unpckhps xmm1, xmm4 ;# y⌨️ 快捷键说明
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